• Acta Optica Sinica
  • Vol. 35, Issue 12, 1202001 (2015)
Baiyin Buhe1、*, Sun Weiguo2, Cui Jiawu2, Zhang Shuai2, and Li Genquan2
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • show less
    DOI: 10.3788/aos201535.1202001 Cite this Article Set citation alerts
    Baiyin Buhe, Sun Weiguo, Cui Jiawu, Zhang Shuai, Li Genquan. Density-functional Theory Study of the Structural and Spectrum[J]. Acta Optica Sinica, 2015, 35(12): 1202001 Copy Citation Text show less
    References

    [1] Sun W M, Li Y, Wu D, et al.. Evolution of the structural and electronic properties of beryllium-doped aluminum clusters:Comparison with neutral and cationic aluminum clusters[J]. Phys Chem Chem Phys, 2012, 14(47): 16467-16475.

    [2] Ju M, Lv J, Kuang X Y, et al.. Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ ( n=1-8,μ=0,±1 ): Insights and perspectives[J]. RSC Advances, 2015, 5(9): 6560-6570.

    [3] Deshpande M D, Kanhere D G, Vasiliev I, et al.. Ab into absorption spectra of Aln(n=2~13) clusters[J]. Phys Rev B, 2003, 68(3): 035428.

    [4] Sun J, Lu W C, Wang H, et al.. Theoretical study of Aln and AlnO(n=2~10) Clusters[J]. J Phys Chem A, 2006, 110(8): 2729-2738.

    [5] Bai Q G, Song B, Hou J, et al.. First principles study of structural and electronic properties of AlnN(n=1~19) clusters[J]. Phys Lett A, 2008, 372(25): 4545–4552.

    [6] Zope R R, Blundell S A, Guet C, et al.. Density-functional study of electronic structure and related properties of aluminum-doped sodium clusters[J]. Phys Lett A, 2001, 63(4): 43202.

    [7] Majumder C, Das G P, Kulshrestha S K, et al.. Ground state geometries and energetics of AlnLi(n=1~13) clusters using ab initio densitybased molecular dynamics[J]. Chem Phys Lett, 1996, 261(4): 515-520.

    [8] Jr D R L. High-temperature microwave spectroscopy: AlF and AlCl[J]. J Chem Phys, 1965, 42: 1013-1018.

    [9] Marchal R, Manca G, Kahlal S, et al.. Structures and stabilities of small, ligated AlnLn0/2- and AlnLn+2 clusters (L=H, Cl) - A theoretical study[J]. Eur J Inorg Chem, 2012, 2012(30): 4856-4866.

    [10] Zhang Shuai, Zhang Yingying, Zhang Ping, et al.. Theoretical study of the structural properties of Ca2Sin(n=1~9) clusters[J]. Acta Optica Sinica, 2013, 33(11): 1116003.

    [11] Ma Deming, Shi Wei, Li Enling, et al.. Structure and photoelectron energy spectrum of Ga2Asn on clusters[J]. Acta Optica Sinica, 2009, 29(4): 1032-1038.

    [12] Zhang Shuai, Liu Xuyan, Wang Zhuo, et al.. Density-functional theory study of the structural, stability and spectrum properties for Mg2Sin (n=1~9) clusters[J]. Acta Optica Sinica, 2014, 34(3): 0316002.

    [13] Paranthaman S, Hong K, Kim J, et al.. Density functional theory assessment of molecular structures and energies of neutral and anionic Aln(n=2~10) clusters[J]. J Phys Chem A, 2013, 117(38): 9293-9303.

    [14] Lv J,Wang Y C,Zhu L, et al.. A particle-swarm structure prediction on clusters[J]. J Chem Phys, 2012, 137(8): 084104.

    [15] Wang Y C, Miao M S, Lv J, et al.. An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm[J]. J Chem Phys, 2012, 137(22):224108.

    [16] Lv J, Wang Y C, Zhu L, et al.. Predicted novel high-pressure phases of lithium[J]. Phys Rev Lett, 2011, 106(1): 015503.

    [17] Frisch M J, Clemente F R, Trucks G W, et al.. Gaussian 09 Rev C.01[CP]. Pittsburgh PA: Gaussian Inc, 2009.

    [18] Fu Z, Lemire G W, Bishea G A, et al.. Spectroscopy and electronic structure of jet-cooled Al2[J]. J Chem Phys, 1990, 93(12): 8420 8441.

    [19] Boys S F, Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors[J]. Mol Phys, 1970, 19(4): 553-566.

    [20] Shao P, Kuang X Y, Ding L P, et al.. Probing the structural and electronic properties of small aluminum deuteride clusters[J]. J Mol Graph Model, 2014, 53: 168-178.

    [21] Zhang Xiurong, Wu Liqing, Rao Qian. Theoretical study of electronic structure and optical properties of (OsnN)0,±(n=1-6) clusters[J]. Acta Physica Sinica, 2011, 60(8): 083601.

    [22] Zhang Xiurong, Li Yang, Yi Lin, et al.. Theoretical study on polarities and spectrum properties of WnNim (n+m=8) clusters[J]. Acta Physica Sinica, 2013, 62(2): 023601.

    CLP Journals

    [1] Ma Wankun, Wu Jiajia, Zhang Guofan, Feng Qiming. First-Principle Study of Electronic Structure and Optical Property of Cu/Co Doped FeS2[J]. Acta Optica Sinica, 2016, 36(10): 1016001

    Baiyin Buhe, Sun Weiguo, Cui Jiawu, Zhang Shuai, Li Genquan. Density-functional Theory Study of the Structural and Spectrum[J]. Acta Optica Sinica, 2015, 35(12): 1202001
    Download Citation